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Statements

Subject Item
n2:RIV%2F60076658%3A12520%2F13%3A43885173%21RIV14-MSM-12520___
rdf:type
skos:Concept n15:Vysledek
rdfs:seeAlso
http://www.sciencedirect.com/science/article/pii/S0921452613005280
dcterms:description
Through the assist of the full potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric functions of Cs2KTbCl6 and Cs2KEuCl6 are reported. This study shows that the nature of both these compounds is metallic. The generalized gradient approximations (GGA) exchange correlation potential was applied. The densities of states around Fermi level are frequently subjugated by Eu/Tb-f and DOS below Fermi level are subjugated by Eu/Tb-s/d, Cs-s, CL-s and K-s/p. The value of the DOS at Fermi level N(E-F) is 17.02 and 4.86 (states per unit cell per eV) for Cs2KEuCl6 and Cs2KTbCl6. The bare electronic specific heat coefficient, is found to be 2.95 and 0.84 mJ/mol K-2 for Cs2KEuCl6 and Cs2KTbCl6, respectively. Three bands crossing the Fermi level along the Gamma - A direction of Brillion zone of Cs2KTbCl6 compound and one band crossing along the Gamma - A direction of Brillion zone of Cs2KEuCl6 compounds, to form the Fermi surface. There exists a strong hybridization between Th/Eu-K-p and Cl-s K-s and at -5.0 and -4.0 eV. (C) 2013 Elsevier B.V. All rights reserved Through the assist of the full potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric functions of Cs2KTbCl6 and Cs2KEuCl6 are reported. This study shows that the nature of both these compounds is metallic. The generalized gradient approximations (GGA) exchange correlation potential was applied. The densities of states around Fermi level are frequently subjugated by Eu/Tb-f and DOS below Fermi level are subjugated by Eu/Tb-s/d, Cs-s, CL-s and K-s/p. The value of the DOS at Fermi level N(E-F) is 17.02 and 4.86 (states per unit cell per eV) for Cs2KEuCl6 and Cs2KTbCl6. The bare electronic specific heat coefficient, is found to be 2.95 and 0.84 mJ/mol K-2 for Cs2KEuCl6 and Cs2KTbCl6, respectively. Three bands crossing the Fermi level along the Gamma - A direction of Brillion zone of Cs2KTbCl6 compound and one band crossing along the Gamma - A direction of Brillion zone of Cs2KEuCl6 compounds, to form the Fermi surface. There exists a strong hybridization between Th/Eu-K-p and Cl-s K-s and at -5.0 and -4.0 eV. (C) 2013 Elsevier B.V. All rights reserved
dcterms:title
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6
skos:prefLabel
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6
skos:notation
RIV/60076658:12520/13:43885173!RIV14-MSM-12520___
n15:predkladatel
n16:orjk%3A12520
n3:aktivita
n13:S n13:P
n3:aktivity
P(ED2.1.00/01.0024), S
n3:cisloPeriodika
Neuveden
n3:dodaniDat
n4:2014
n3:domaciTvurceVysledku
Azam, Sikander Reshak, Ali Hussain
n3:druhVysledku
n17:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
108691
n3:idVysledku
RIV/60076658:12520/13:43885173
n3:jazykVysledku
n9:eng
n3:klicovaSlova
DFT; GGA; Europium compounds; Terbium compound
n3:klicoveSlovo
n8:Europium%20compounds n8:Terbium%20compound n8:DFT n8:GGA
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[E1783A78A374]
n3:nazevZdroje
Physica B - Condensed Matter
n3:obor
n14:BO
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n7:ED2.1.00%2F01.0024
n3:rokUplatneniVysledku
n4:2013
n3:svazekPeriodika
431
n3:tvurceVysledku
Reshak, Ali Hussain Azam, Sikander
n3:wos
000325939500020
s:issn
0921-4526
s:numberOfPages
7
n18:doi
10.1016/j.physb.2013.08.048
n11:organizacniJednotka
12520